Laminar burning velocity measurements and modeling of benzene

Aromatic species are a major constituent of realistic fuels and their combustion behavior strongly influences overall engine efficiency and emissions. Laminar burning velocity measurements were carried out for four molecules, i.e., benzene, toluene, anisole, and phenol. Molecular structures and vibration frequencies were determined at the B3LYP/6-31G(d,p) and MP2/6-31G(d) levels, with single point calculations for the energy at the B3LYP/6-311++G(2df,p)//B3LYP/6-31G(d,p), and composite methods of CBS-Q, CBS-QB3, and G3(MP2) with B3LYP/6-31G(d,p) and MP2/6-31G(d) optimized geometries. High pressures limit kinetic parameters were obtained from the calculation results using canonical Transition State Theory. The reaction pathways that contributed the most to the laminar burning velocity were identified through a time-integrated elemental flux analysis.